Geometry & MOs

Info

ID:	40901
PubChem CID:	8144929
Reduced:	FN2O4C17H20 (1)
Stoich.:	AB2C4D17E20 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-165.5
Dipole, Da:	14.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823501
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C3=C(C=C(C=C3)F)C(=O)C2=O

DOS

IR

Vibrations